2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile

C20H16N2O3 — CID 24800335

IUPAC2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIInChI=1S/C20H16N2O3/c21-12-18-13-22-20(25-18)19(23)11-10-15-6-8-16(9-7-15)14-24-17-4-2-1-3-5-17/h1-9,13H,10-11,14H2
InChIKeyVYTMHGLYHLPDFE-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile

2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile (PubChem CID 24800335) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile
PubChem CID24800335
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIInChI=1S/C20H16N2O3/c21-12-18-13-22-20(25-18)19(23)11-10-15-6-8-16(9-7-15)14-24-17-4-2-1-3-5-17/h1-9,13H,10-11,14H2
InChIKeyVYTMHGLYHLPDFE-UHFFFAOYSA-N
XLogP3.94
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile?
The IUPAC name of 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile (CID 24800335) is 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile is N#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1.
What is the InChIKey of 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile?
The InChIKey is VYTMHGLYHLPDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-12-18-13-22-20(25-18)19(23)11-10-15-6-8-16(9-7-15)14-24-17-4-2-1-3-5-17/h1-9,13H,10-11,14H2.
What are the key properties of 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile?
2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 24800335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).